GENERAL INFO

Title: 000057473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -495.809845395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4856 -2.0792 0.3596 5.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6094 -80.4570 -67.2294 -0.6707 1.2225 1.7683

JOB |

Energies

Energy Value Units
SCF Done: -495.809866201 Eh
Zero-point correction 0.172803 Eh
Thermal correction to Energy 0.184287 Eh
Thermal correction to Enthalpy 0.185231 Eh
Thermal correction to Gibbs Free Energy 0.133800 Eh
Sum of electronic and zero-point Energies -495.637063 Eh
Sum of electronic and thermal Energies -495.625579 Eh
Sum of electronic and thermal Enthalpies -495.624635 Eh
Sum of electronic and thermal Free Energies -495.676066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5058 -2.0009 0.4739 5.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3027 -80.1834 -67.5799 -0.2634 1.1766 2.7451

Report data Creative Commons License
This HTML file Creative Commons License